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(1S,2R,1'S,2'R)-doxacurium

Properties

Image

Occurences in reactions

MNX_ID

MNXM30513

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₅₆H₇₈N₂O₁₆

charge

mass

1034.53404

reference

chebi:59822

InChIKey

GBLRQXKSCRCLBZ-AJSYEDJNSA-N

InChI

InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1

SMILES

COc1cc(C[C@H]2c3c(cc(OC)c(OC)c3OC)CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:59822 chebi:59822	(1S,2R,1'S,2'R)-doxacurium (1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] (1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)